Abstract
Based on the first-principle, we optimize all geometric structures of (TM)4 clusters, calculate the energy, frequency and magnetism of (TM)4 clusters by using the local spin density approximation(LSDA) and generalized gradient approximation(GGA) density functional theory. We confirm the ground-state structures of (TM)4 clusters, study their magnetism, binding energy and average interatomic distance systematically, and find that in the 3d series (TM)4 clusters, the local magnetic moment of Mn4 cluster is the largest, that of the V4 cluster is the weakest. Except that the Cr4 cluster in LSDA and GGA shows anti-ferromagnetic coupling，and the V4 cluster in GGA shows also anti-ferromagnetic coupling, other clusters all show ferromagnetic coupling.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
